(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate

C21H20O4 — CID 569453

IUPAC(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
SMILESCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C21H20O4/c1-14-17(24-20(23)16-12-8-5-9-13-16)21(2,3)18(25-19(14)22)15-10-6-4-7-11-15/h4-13,18H,1-3H3
InChIKeyUXXMZHQXFIACTH-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.44
Rot. Bonds3

About (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate

(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate (PubChem CID 569453) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate.

Molecular Properties

Compound Name(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
PubChem CID569453
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate
SMILESCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C21H20O4/c1-14-17(24-20(23)16-12-8-5-9-13-16)21(2,3)18(25-19(14)22)15-10-6-4-7-11-15/h4-13,18H,1-3H3
InChIKeyUXXMZHQXFIACTH-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The IUPAC name of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate (CID 569453) is (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate.
What is the SMILES notation for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The canonical SMILES for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate is CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccccc2)OC1=O.
What is the InChIKey of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
The InChIKey is UXXMZHQXFIACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-14-17(24-20(23)16-12-8-5-9-13-16)21(2,3)18(25-19(14)22)15-10-6-4-7-11-15/h4-13,18H,1-3H3.
What are the key properties of (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate?
(3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate has a molecular weight of 336.39 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl) benzoate is sourced from PubChem (CID 569453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).